[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C18H25F2N7O — CID 90158531

IUPAC[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)[C@@H]4CCCN4C)C3)ncnc21
InChIInChI=1S/C18H25F2N7O/c1-3-27-16-13(24-17(27)14(19)20)15(21-10-22-16)23-11-6-8-26(9-11)18(28)12-5-4-7-25(12)2/h10-12,14H,3-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyNDOXWSIBBHIJOY-KIYNQFGBSA-N
MW393.44 g/mol
LogP1.89
Rot. Bonds5

About [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 90158531) has the molecular formula C18H25F2N7O and a molecular weight of 393.44 g/mol. Its IUPAC name is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID90158531
Molecular FormulaC18H25F2N7O
Molecular Weight393.44 g/mol
Exact Mass393.21
IUPAC Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)[C@@H]4CCCN4C)C3)ncnc21
InChIInChI=1S/C18H25F2N7O/c1-3-27-16-13(24-17(27)14(19)20)15(21-10-22-16)23-11-6-8-26(9-11)18(28)12-5-4-7-25(12)2/h10-12,14H,3-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyNDOXWSIBBHIJOY-KIYNQFGBSA-N
XLogP1.89
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 90158531) is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CCn1c(C(F)F)nc2c(NC3CCN(C(=O)[C@@H]4CCCN4C)C3)ncnc21.
What is the InChIKey of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is NDOXWSIBBHIJOY-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H25F2N7O/c1-3-27-16-13(24-17(27)14(19)20)15(21-10-22-16)23-11-6-8-26(9-11)18(28)12-5-4-7-25(12)2/h10-12,14H,3-9H2,1-2H3,(H,21,22,23)/t11?,12-/m0/s1.
What are the key properties of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 90158531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).